(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

C54H72N6O6 — CID 15847281

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)nc(Nc4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)n3)cc2)C1
InChIInChI=1S/C54H72N6O6/c1-31(2)43-25-10-34(7)28-46(43)64-49(61)37-13-19-40(20-14-37)55-52-58-53(56-41-21-15-38(16-22-41)50(62)65-47-29-35(8)11-26-44(47)32(3)4)60-54(59-52)57-42-23-17-39(18-24-42)51(63)66-48-30-36(9)12-27-45(48)33(5)6/h13-24,31-36,43-48H,10-12,25-30H2,1-9H3,(H3,55,56,57,58,59,60)
InChIKeyQCCCEUWRTUMYIV-UHFFFAOYSA-N
MW901.21 g/mol
LogP12.96
Rot. Bonds15

About (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 15847281) has the molecular formula C54H72N6O6 and a molecular weight of 901.21 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID15847281
Molecular FormulaC54H72N6O6
Molecular Weight901.21 g/mol
Exact Mass900.55
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)nc(Nc4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)n3)cc2)C1
InChIInChI=1S/C54H72N6O6/c1-31(2)43-25-10-34(7)28-46(43)64-49(61)37-13-19-40(20-14-37)55-52-58-53(56-41-21-15-38(16-22-41)50(62)65-47-29-35(8)11-26-44(47)32(3)4)60-54(59-52)57-42-23-17-39(18-24-42)51(63)66-48-30-36(9)12-27-45(48)33(5)6/h13-24,31-36,43-48H,10-12,25-30H2,1-9H3,(H3,55,56,57,58,59,60)
InChIKeyQCCCEUWRTUMYIV-UHFFFAOYSA-N
XLogP12.96
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.21
LogP ≤ 512.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 15847281) is (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is CC1CCC(C(C)C)C(OC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)nc(Nc4ccc(C(=O)OC5CC(C)CCC5C(C)C)cc4)n3)cc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is QCCCEUWRTUMYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N6O6/c1-31(2)43-25-10-34(7)28-46(43)64-49(61)37-13-19-40(20-14-37)55-52-58-53(56-41-21-15-38(16-22-41)50(62)65-47-29-35(8)11-26-44(47)32(3)4)60-54(59-52)57-42-23-17-39(18-24-42)51(63)66-48-30-36(9)12-27-45(48)33(5)6/h13-24,31-36,43-48H,10-12,25-30H2,1-9H3,(H3,55,56,57,58,59,60).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 901.21 g/mol, XLogP of 12.96, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 4-[[4,6-bis[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylanilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 15847281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).